GENERAL INFO

Title: 000290354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -693.843763390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5363 -0.4472 1.1359 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7741 -92.5935 -95.1897 1.9663 -3.1875 -0.3717

JOB |

Energies

Energy Value Units
SCF Done: -693.843668754 Eh
Zero-point correction 0.287656 Eh
Thermal correction to Energy 0.302554 Eh
Thermal correction to Enthalpy 0.303498 Eh
Thermal correction to Gibbs Free Energy 0.243677 Eh
Sum of electronic and zero-point Energies -693.556012 Eh
Sum of electronic and thermal Energies -693.541115 Eh
Sum of electronic and thermal Enthalpies -693.540170 Eh
Sum of electronic and thermal Free Energies -693.599992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4953 0.3823 -1.1772 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3774 -92.8070 -95.2968 -1.7257 3.1848 -0.3827

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